lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide

C49H75LiO11 — CID 161193601

IUPAClithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide
SMILESC=C(C(=O)O)C12CCCC1C2.C=C(C(=O)OC)C12CCCC1C2.C=C(C(=O)OCCCCCCOC(=O)C(=C)C12CCCC1C2)C12CCCC1C2.OCCCCCCO.[Li+].[OH-]
InChIInChI=1S/C24H34O4.C10H14O2.C9H12O2.C6H14O2.Li.H2O/c1-17(23-11-7-9-19(23)15-23)21(25)27-13-5-3-4-6-14-28-22(26)18(2)24-12-8-10-20(24)16-24;1-7(9(11)12-2)10-5-3-4-8(10)6-10;1-6(8(10)11)9-4-2-3-7(9)5-9;7-5-3-1-2-4-6-8;;/h19-20H,1-16H2;8H,1,3-6H2,2H3;7H,1-5H2,(H,10,11);7-8H,1-6H2;;1H2/q;;;;+1;/p-1
InChIKeyUUAYXCGXMJEFNZ-UHFFFAOYSA-M
MW847.07 g/mol
LogP6.21
Rot. Bonds20

About lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide

lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide (PubChem CID 161193601) has the molecular formula C49H75LiO11 and a molecular weight of 847.07 g/mol. Its IUPAC name is lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide.

Molecular Properties

Compound Namelithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide
PubChem CID161193601
Molecular FormulaC49H75LiO11
Molecular Weight847.07 g/mol
Exact Mass846.55
IUPAC Namelithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide
SMILESC=C(C(=O)O)C12CCCC1C2.C=C(C(=O)OC)C12CCCC1C2.C=C(C(=O)OCCCCCCOC(=O)C(=C)C12CCCC1C2)C12CCCC1C2.OCCCCCCO.[Li+].[OH-]
InChIInChI=1S/C24H34O4.C10H14O2.C9H12O2.C6H14O2.Li.H2O/c1-17(23-11-7-9-19(23)15-23)21(25)27-13-5-3-4-6-14-28-22(26)18(2)24-12-8-10-20(24)16-24;1-7(9(11)12-2)10-5-3-4-8(10)6-10;1-6(8(10)11)9-4-2-3-7(9)5-9;7-5-3-1-2-4-6-8;;/h19-20H,1-16H2;8H,1,3-6H2,2H3;7H,1-5H2,(H,10,11);7-8H,1-6H2;;1H2/q;;;;+1;/p-1
InChIKeyUUAYXCGXMJEFNZ-UHFFFAOYSA-M
XLogP6.21
TPSA186.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide with MolForge

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Related Compounds

6-[2-(3-oxabicyclo[3.1.0]hexan-1-yl)prop-2-enoyloxy]hexyl 2-(3-oxabicyclo[3.1.0]hexan-1-yl)prop-2-enoate
CID 59702403
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
CID 140998471
methyl 2-[(1R,5S)-3-acetyl-1-bicyclo[3.1.0]hexanyl]prop-2-enoate
CID 12000247
bicyclo[3.1.0]hexane-1-carboxamide
CID 55288730
4-hydroxybutyl 2-aminoprop-2-enoate
CID 141230887
4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid
CID 158017559
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
methyl 1-(7-hydroxyheptoxy)cyclopropane-1-carboxylate
CID 154931265
dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
CID 88758994
3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
methyl 2-(1-ethylcyclopropyl)prop-2-enoate
CID 91291390

Frequently Asked Questions

What is the IUPAC name of lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide?
The IUPAC name of lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide (CID 161193601) is lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide.
What is the SMILES notation for lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide?
The canonical SMILES for lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide is C=C(C(=O)O)C12CCCC1C2.C=C(C(=O)OC)C12CCCC1C2.C=C(C(=O)OCCCCCCOC(=O)C(=C)C12CCCC1C2)C12CCCC1C2.OCCCCCCO.[Li+].[OH-].
What is the InChIKey of lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide?
The InChIKey is UUAYXCGXMJEFNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O4.C10H14O2.C9H12O2.C6H14O2.Li.H2O/c1-17(23-11-7-9-19(23)15-23)21(25)27-13-5-3-4-6-14-28-22(26)18(2)24-12-8-10-20(24)16-24;1-7(9(11)12-2)10-5-3-4-8(10)6-10;1-6(8(10)11)9-4-2-3-7(9)5-9;7-5-3-1-2-4-6-8;;/h19-20H,1-16H2;8H,1,3-6H2,2H3;7H,1-5H2,(H,10,11);7-8H,1-6H2;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide?
lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide has a molecular weight of 847.07 g/mol, XLogP of 6.21, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoic acid;6-[2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoyloxy]hexyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hexane-1,6-diol;methyl 2-(1-bicyclo[3.1.0]hexanyl)prop-2-enoate;hydroxide is sourced from PubChem (CID 161193601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).